Temperature–energy-space sampling molecular dynamics: deterministic and single-replica method utilizing continuous temperature system

DOI10.1088/1751-8121/ABA027MaRDI QIDQ5870646zbMATH OpenOpenAlexFDO

Authors Ikuo Fukuda, Kei Moritsugu

Publication date 23 January 2023

Published in Journal of Physics A: Mathematical and Theoretical (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1088/1751-8121/aba027

zbMATH Keywords

invariant measuremolecular dynamicstemperature systemenhanced samplingcoupled Nosé-Hoover equation

Mathematics Subject Classification ID

Statistical mechanics, structure of matter (82-XX) Quantum theory (81-XX)

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Cites work

• A gentle stochastic thermostat for molecular dynamics
• An introduction to Markov state models and their application to long timescale molecular simulation
• Coupled Nosé-Hoover equations of motions without time scaling
• Deterministic thermostats, theories of nonequilibrium systems and parallels with the ergodic condition
• Double density dynamics: realizing a joint distribution of a physical system and a parameter system
• Free energy computations. A mathematical perspective
• Molecular modeling and simulation. An interdisciplinary guide
• Self-healing umbrella sampling: convergence and efficiency
• Symmetric, explicit numerical integrator for molecular dynamics equations of motion with a generalized friction
• Thermostats for ``slow configurational modes

Cited in

(4)

• Time evolution in the unimolecular master equation at low temperatures: Full spectral solution with scalable iterative methods and high precision
• Langevin thermostat for robust configurational and kinetic sampling
• The Nosé-Poincaré method for constant temperature molecular dynamics
• Double density dynamics: realizing a joint distribution of a physical system and a parameter system

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